2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

C17H15N3O3S2 — CID 41004794

IUPAC2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCSc1ccccc1C(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C17H15N3O3S2/c1-3-24-14-7-5-4-6-12(14)16(21)18-17-19(2)13-9-8-11(20(22)23)10-15(13)25-17/h4-10H,3H2,1-2H3/b18-17-
InChIKeyOWKMZZNJKCMTAV-ZCXUNETKSA-N
MW373.46 g/mol
LogP4.00
Rot. Bonds4

About 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41004794) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41004794
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCSc1ccccc1C(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C17H15N3O3S2/c1-3-24-14-7-5-4-6-12(14)16(21)18-17-19(2)13-9-8-11(20(22)23)10-15(13)25-17/h4-10H,3H2,1-2H3/b18-17-
InChIKeyOWKMZZNJKCMTAV-ZCXUNETKSA-N
XLogP4.00
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41235704
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 30680270
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850695
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40694887

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 41004794) is 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is CCSc1ccccc1C(=O)/N=c1\sc2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is OWKMZZNJKCMTAV-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-3-24-14-7-5-4-6-12(14)16(21)18-17-19(2)13-9-8-11(20(22)23)10-15(13)25-17/h4-10H,3H2,1-2H3/b18-17-.
What are the key properties of 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 373.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).